(4-methoxyphenyl)methyl 4-[2-fluoro-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate

C22H24FN3O5 — CID 24988404

IUPAC(4-methoxyphenyl)methyl 4-[2-fluoro-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate
SMILESCOc1ccc(COC(=O)N2CCN(c3ccc(/C=C/C(=O)NO)cc3F)CC2)cc1
InChIInChI=1S/C22H24FN3O5/c1-30-18-6-2-17(3-7-18)15-31-22(28)26-12-10-25(11-13-26)20-8-4-16(14-19(20)23)5-9-21(27)24-29/h2-9,14,29H,10-13,15H2,1H3,(H,24,27)/b9-5+
InChIKeyZBXNQFPCXUOOFM-WEVVVXLNSA-N
MW429.45 g/mol
LogP2.81
Rot. Bonds6

About (4-methoxyphenyl)methyl 4-[2-fluoro-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate

(4-methoxyphenyl)methyl 4-[2-fluoro-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate (PubChem CID 24988404) has the molecular formula C22H24FN3O5 and a molecular weight of 429.45 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 4-[2-fluoro-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 4-[2-fluoro-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate
PubChem CID24988404
Molecular FormulaC22H24FN3O5
Molecular Weight429.45 g/mol
Exact Mass429.17
IUPAC Name(4-methoxyphenyl)methyl 4-[2-fluoro-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate
SMILESCOc1ccc(COC(=O)N2CCN(c3ccc(/C=C/C(=O)NO)cc3F)CC2)cc1
InChIInChI=1S/C22H24FN3O5/c1-30-18-6-2-17(3-7-18)15-31-22(28)26-12-10-25(11-13-26)20-8-4-16(14-19(20)23)5-9-21(27)24-29/h2-9,14,29H,10-13,15H2,1H3,(H,24,27)/b9-5+
InChIKeyZBXNQFPCXUOOFM-WEVVVXLNSA-N
XLogP2.81
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 113079882
benzyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate
CID 24938727
(E)-N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17102891
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
(E)-1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 8684941
(E)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 9082041
benzyl 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate
CID 59419487
N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3711977
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
3-(4-methoxyphenyl)-N-(pyrrolidine-1-carbothioyl)prop-2-enamide
CID 920758
1-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 113080214
benzyl 4-[2-fluoro-4-[(3S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]piperazine-1-carboxylate
CID 135346846

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 4-[2-fluoro-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl 4-[2-fluoro-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate (CID 24988404) is (4-methoxyphenyl)methyl 4-[2-fluoro-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl 4-[2-fluoro-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl 4-[2-fluoro-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate is COc1ccc(COC(=O)N2CCN(c3ccc(/C=C/C(=O)NO)cc3F)CC2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 4-[2-fluoro-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate?
The InChIKey is ZBXNQFPCXUOOFM-WEVVVXLNSA-N. The full InChI is InChI=1S/C22H24FN3O5/c1-30-18-6-2-17(3-7-18)15-31-22(28)26-12-10-25(11-13-26)20-8-4-16(14-19(20)23)5-9-21(27)24-29/h2-9,14,29H,10-13,15H2,1H3,(H,24,27)/b9-5+.
What are the key properties of (4-methoxyphenyl)methyl 4-[2-fluoro-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate?
(4-methoxyphenyl)methyl 4-[2-fluoro-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate has a molecular weight of 429.45 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 4-[2-fluoro-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 24988404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).